| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)C2=NN=C(C2)C(=O)N[C@H]3[C@H]([C@@H]4CCC[C@@H]4S3)C(=O)NCCc5ccccc5)O)C |
| Molar mass | 504.21951 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.70377 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.605853 |
| InChI | InChI=1/C28H32N4O3S/c1-16-13-17(2)25(33)20(14-16)21-15-22(32-31-21)26(34)30-28-24(19-9-6-10-23(19)36-28)27(35)29-12-11-18-7-4-3-5-8-18/h3-5,7-8,13-14,19,23-24,28,33H,6,9-12,15H2,1-2H3,(H,29,35)(H,30,34)/t19-,23+,24-,28-/m1/s1/f/h29-30H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1918.267403 |
| Input SMILES | Cc1cc(C)c(c(c1)C1=NN=C(C1)C(=O)N[C@@H]1S[C@@H]2[C@H]([C@@H]1C(=O)NCCc1ccccc1)CCC2)O |
| Number of orbitals | 608 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H32N4O3S/c1-16-13-17(2)25(33)20(14-16)21-15-22(32-31-21)26(34)30-28-24(19-9-6-10-23(19)36-28)27(35)29-12-11-18-7-4-3-5-8-18/h3-5,7-8,13-14,19,23-24,28,33H,6,9-12,15H2,1-2H3,(H,29,35)(H,30,34)/t19-,23+,24-,28-/m1/s1 |
| Total Energy | -1918.235514 |
| Entropy | 3.477344D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1918.23457 |
| Standard InChI Key | InChIKey=WIOWUWAPQLLXCU-HWYVFTMYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C](O)[C]([CH]1)[C]2CC(=N[N]2)C(=O)N[C@@H]3S[C@H]4CCC[C@H]4[C@@H]3C(=O)NCC[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | C[C]1[CH][C]([C]([C]([CH]1)[C]1[N]N=C(C1)[C]([NH][C@@H]1S[C@@H]2[C@H]([C@@H]1C(=O)NCC[C]1[CH][CH][CH][CH][CH]1)CCC2)=O)O)C |
| Gibbs energy | -1918.338247 |
| Thermal correction to Energy | 0.637742 |
| Thermal correction to Enthalpy | 0.638686 |
| Thermal correction to Gibbs energy | 0.53501 |
