| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@H]1CCCN(C1)/C(=C/C2=CSC3=NC(=C([C@@H](N23)c4cccc(c4)F)C(=O)OCC)C)/[O-] |
| Molar mass | 514.1812 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.18539 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.560167 |
| InChI | InChI=1/C26H29FN3O5S/c1-4-34-24(32)18-9-7-11-29(14-18)21(31)13-20-15-36-26-28-16(3)22(25(33)35-5-2)23(30(20)26)17-8-6-10-19(27)12-17/h6,8,10,12-13,15,18,23H,4-5,7,9,11,14H2,1-3H3/t18-,23-/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2035.557025 |
| Input SMILES | CCOC(=O)[C@H]1CCCN(C1)/C(=C/C1=CSC2=NC(=C([C@@H](N12)c1cccc(c1)F)C(=O)OCC)C)/[O-] |
| Number of orbitals | 602 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C26H29FN3O5S/c1-4-34-24(32)18-9-7-11-29(14-18)21(31)13-20-15-36-26-28-16(3)22(25(33)35-5-2)23(30(20)26)17-8-6-10-19(27)12-17/h6,8,10,12-13,15,18,23H,4-5,7,9,11,14H2,1-3H3/t18-,23-/m0/s1 |
| Total Energy | -2035.524208 |
| Entropy | 3.469395D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2035.523264 |
| Standard InChI Key | InChIKey=ZEMVZJHKMRALGR-MBSDFSHPSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](C)[N][C]2SC=C([CH][C]([O])N3CCC[C@@H](C3)C(=O)OCC)N2[C@H]1[C]4[CH][CH][CH][C](F)[CH]4 |
| SMILES | CCOC(=O)[C@H]1CCCN(C1)[C]([CH][C]1=CS[C]2[N]1[C@@H]([C]1[CH][CH][CH][C]([CH]1)F)[C]([C]([N]2)C)[C](=O)OCC)[O] |
| Gibbs energy | -2035.626704 |
| Thermal correction to Energy | 0.592984 |
| Thermal correction to Enthalpy | 0.593929 |
| Thermal correction to Gibbs energy | 0.490489 |
