| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)Cn2c(c(c(n2)C)NC(=S)Nc3ccc(cc3)S(=O)(=O)N4[C@@H](CCC[C@@H]4C)C)C |
| Molar mass | 525.22322 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.00311 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.636336 |
| InChI | InChI=1/C27H42N5O2S2/c1-18-8-6-11-23(16-18)17-31-22(5)26(21(4)30-31)29-27(35)28-24-12-14-25(15-13-24)36(33,34)32-19(2)9-7-10-20(32)3/h6,8,11-16,19-22,26-30,35H,7,9-10,17H2,1-5H3,(H,33,34)/t19-,20+,21-,22+,26-,27+/m1/s1/f/h33H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2259.098008 |
| Input SMILES | S=C(Nc1c(C)nn(c1C)Cc1cccc(c1)C)Nc1ccc(cc1)S(=O)(=O)N1[C@H](C)CCC[C@@H]1C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H42N5O2S2/c1-18-8-6-11-23(16-18)17-31-22(5)26(21(4)30-31)29-27(35)28-24-12-14-25(15-13-24)36(33,34)32-19(2)9-7-10-20(32)3/h6,8,11-16,19-22,26-30,35H,7,9-10,17H2,1-5H3,(H,33,34)/t19-,20+,21-,22+,26-,27+/m1/s1 |
| Total Energy | -2259.063971 |
| Entropy | 3.608284D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2259.063027 |
| Standard InChI Key | InChIKey=REVSLVXVZBYVQP-VZFFRPKESA-N |
| Final Isomeric SMILES | C[C@H]1NN(Cc2cccc(C)c2)[C@@H](C)[C@@H]1N[C@@H](S)Nc3ccc(cc3)[S](O)(=O)N4[C@H](C)CCC[C@@H]4C |
| SMILES | S[C@H](N[C@@H]1[C@@H](C)NN([C@H]1C)Cc1cccc(c1)C)Nc1ccc(cc1)[S@](=O)(N1[C@H](C)CCC[C@@H]1C)O |
| Gibbs energy | -2259.170608 |
| Thermal correction to Energy | 0.670373 |
| Thermal correction to Enthalpy | 0.671317 |
| Thermal correction to Gibbs energy | 0.563736 |
