| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1[nH]c(=O)c2ccccc2n1)Sc3nnc(n3C)[C@@H](C)Oc4ccc(cc4)C(C)C |
| Molar mass | 449.18855 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.06869 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.517372 |
| InChI | InChI=1/C24H27N5O2S/c1-14(2)17-10-12-18(13-11-17)31-15(3)22-27-28-24(29(22)5)32-16(4)21-25-20-9-7-6-8-19(20)23(30)26-21/h6-16H,1-5H3,(H,25,26,30)/t15-,16-/m1/s1/f/h26H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1743.545622 |
| Input SMILES | CC(c1ccc(cc1)O[C@@H](c1nnc(n1C)S[C@@H](c1nc2ccccc2c(=O)[nH]1)C)C)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C24H27N5O2S/c1-14(2)17-10-12-18(13-11-17)31-15(3)22-27-28-24(29(22)5)32-16(4)21-25-20-9-7-6-8-19(20)23(30)26-21/h6-16H,1-5H3,(H,25,26,30)/t15-,16-/m1/s1 |
| Total Energy | -1743.516905 |
| Entropy | 3.167734D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1743.51596 |
| Standard InChI Key | InChIKey=LVUHNHIZSCILLF-HZPDHXFCSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][C]([CH][CH]1)O[C@H](C)C2=N[N][C](S[C@H](C)C3=N[C]4[CH][CH][CH][CH][C]4C(=O)N3)N2C |
| SMILES | C[C@H](C1=[N][N][C](N1C)S[C@@H](C1=N[C]2[C]([CH][CH][CH][CH]2)C(=O)N1)C)O[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -1743.610406 |
| Thermal correction to Energy | 0.54609 |
| Thermal correction to Enthalpy | 0.547034 |
| Thermal correction to Gibbs energy | 0.452589 |
