| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)c1ccc(cc1)OCC(=O)NNC(=S)NC(=O)c2ccccc2I |
| Molar mass | 511.03859 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 10.61834 |
| Number of basis functions | 324 |
| Zero Point Vibrational Energy | 0.426605 |
| InChI | InChI=1/C20H23IN3O3S/c1-3-13(2)14-8-10-15(11-9-14)27-12-18(25)23-24-20(28)22-19(26)16-6-4-5-7-17(16)21/h4-11,13H,3,12H2,1-2H3,(H,23,25)(H3,22,24,26,28)/t13-/m1/s1/f/h22-24,28H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -8434.624565 |
| Input SMILES | CC[C@H](c1ccc(cc1)OCC(=O)NNC(=S)NC(=O)c1ccccc1I)C |
| Number of orbitals | 324 |
| Number of virtual orbitals | 196 |
| Standard InChI | InChI=1S/C20H23IN3O3S/c1-3-13(2)14-8-10-15(11-9-14)27-12-18(25)23-24-20(28)22-19(26)16-6-4-5-7-17(16)21/h4-11,13H,3,12H2,1-2H3,(H,23,25)(H3,22,24,26,28)/t13-/m1/s1 |
| Total Energy | -8434.598044 |
| Entropy | 3.123361D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -8434.597099 |
| Standard InChI Key | InChIKey=AVBWTXHLEGOPNU-CYBMUJFWSA-N |
| Final Isomeric SMILES | CC[C@@H](C)[C]1[CH][CH][C]([CH][CH]1)OCC(=O)NN[C](S)NC(=O)[C]2[CH][CH][CH][CH][C]2I |
| SMILES | CC[C@H]([C]1[CH][CH][C]([CH][CH]1)OCC(=O)NN[C](S)NC(=O)[C]1[CH][CH][CH][CH][C]1I)C |
| Gibbs energy | -8434.690222 |
| Thermal correction to Energy | 0.453127 |
| Thermal correction to Enthalpy | 0.454071 |
| Thermal correction to Gibbs energy | 0.360949 |
