| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)OCc2nnc(n2N)S[C@@H](C)C(=O)N3c4ccccc4C[C@@H]3C)C(C)C |
| Molar mass | 465.21985 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.73046 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.57205 |
| InChI | InChI=1/C25H31N5O2S/c1-15(2)20-11-10-16(3)12-22(20)32-14-23-27-28-25(30(23)26)33-18(5)24(31)29-17(4)13-19-8-6-7-9-21(19)29/h6-12,15,17-18H,13-14,26H2,1-5H3/t17-,18-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1783.6239 |
| Input SMILES | Cc1ccc(c(c1)OCc1nnc(n1N)S[C@H](C(=O)N1[C@@H](C)Cc2c1cccc2)C)C(C)C |
| Number of orbitals | 561 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C25H31N5O2S/c1-15(2)20-11-10-16(3)12-22(20)32-14-23-27-28-25(30(23)26)33-18(5)24(31)29-17(4)13-19-8-6-7-9-21(19)29/h6-12,15,17-18H,13-14,26H2,1-5H3/t17-,18-/m0/s1 |
| Total Energy | -1783.592863 |
| Entropy | 3.352071D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1783.591919 |
| Standard InChI Key | InChIKey=SYHSPMSMOIMOJG-ROUUACIJSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C]([CH]1)OCC2=N[N][C](S[C@@H](C)C(=O)N3[C]4[CH][CH][CH][CH][C]4C[C@@H]3C)N2N)C(C)C |
| SMILES | C[C]1[CH][CH][C]([C]([CH]1)OCC1=[N][N][C](N1N)S[C@H](C(=O)N1[C@@H](C)C[C]2[C]1[CH][CH][CH][CH]2)C)C(C)C |
| Gibbs energy | -1783.691861 |
| Thermal correction to Energy | 0.603087 |
| Thermal correction to Enthalpy | 0.604032 |
| Thermal correction to Gibbs energy | 0.504089 |
