| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)OCC(=O)NNC(=O)[C@H]2CSCN2C(=O)c3c[nH]c4c3cccc4)C |
| Molar mass | 452.15183 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05943 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.48119 |
| InChI | InChI=1/C23H24N4O4S/c1-14-7-8-15(2)20(9-14)31-11-21(28)25-26-22(29)19-12-32-13-27(19)23(30)17-10-24-18-6-4-3-5-16(17)18/h3-10,19,24H,11-13H2,1-2H3,(H,25,28)(H,26,29)/t19-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1799.231392 |
| Input SMILES | O=C(COc1cc(C)ccc1C)NNC(=O)[C@H]1CSCN1C(=O)c1c[nH]c2c1cccc2 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C23H24N4O4S/c1-14-7-8-15(2)20(9-14)31-11-21(28)25-26-22(29)19-12-32-13-27(19)23(30)17-10-24-18-6-4-3-5-16(17)18/h3-10,19,24H,11-13H2,1-2H3,(H,25,28)(H,26,29)/t19-/m1/s1 |
| Total Energy | -1799.203127 |
| Entropy | 3.191548D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1799.202183 |
| Standard InChI Key | InChIKey=BVOGGYLHRUJJPZ-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)OCC(=O)NNC(=O)[C@H]2CSCN2C(=O)C3=CN[C]4[CH][CH][CH][CH][C]34 |
| SMILES | O=C(CO[C]1[CH][C]([CH][CH][C]1C)C)NNC(=O)[C@H]1CSCN1C(=O)[C]1=CN[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1799.297339 |
| Thermal correction to Energy | 0.509455 |
| Thermal correction to Enthalpy | 0.510399 |
| Thermal correction to Gibbs energy | 0.415243 |
