| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)N/C(=C/C1=CSC2=NC(=C([C@H](N12)c3ccc(cc3)C(C)C)C(=O)OC(C)C)C)/[O-] |
| Molar mass | 468.23209 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.12008 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.601241 |
| InChI | InChI=1/C26H34N3O3S/c1-8-17(6)27-22(30)13-21-14-33-26-28-18(7)23(25(31)32-16(4)5)24(29(21)26)20-11-9-19(10-12-20)15(2)3/h9-17,24,27H,8H2,1-7H3/t17-,24+/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1789.257391 |
| Input SMILES | CC[C@@H](N/C(=C/C1=CSC2=NC(=C([C@H](N12)c1ccc(cc1)C(C)C)C(=O)OC(C)C)C)/[O-])C |
| Number of orbitals | 567 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C26H34N3O3S/c1-8-17(6)27-22(30)13-21-14-33-26-28-18(7)23(25(31)32-16(4)5)24(29(21)26)20-11-9-19(10-12-20)15(2)3/h9-17,24,27H,8H2,1-7H3/t17-,24+/m0/s1 |
| Total Energy | -1789.224501 |
| Entropy | 3.411001D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1789.223557 |
| Standard InChI Key | InChIKey=GIADMVBYWIXRJS-BXKMTCNYSA-N |
| Final Isomeric SMILES | CC[C@H](C)N[C]([O])[CH]C1=CS[C]2[N][C](C)[C]([C@@H]([C]3[CH][CH][C]([CH][CH]3)C(C)C)N12)C(=O)OC(C)C |
| SMILES | CC[C@@H](N[C]([CH][C]1=CS[C]2[N]1[C@H]([C]1[CH][CH][C]([CH][CH]1)C(C)C)[C]([C]([N]2)C)[C](=O)OC(C)C)[O])C |
| Gibbs energy | -1789.325256 |
| Thermal correction to Energy | 0.634131 |
| Thermal correction to Enthalpy | 0.635075 |
| Thermal correction to Gibbs energy | 0.533377 |
