| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCC[NH+](Cc1cccc(c1)OC)Cc2ccc(o2)C(c3cccs3)(c4cccs4)O |
| Molar mass | 470.14598 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44638 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.528914 |
| InChI | InChI=1/C25H28NO4S2/c1-28-13-12-26(17-19-6-3-7-20(16-19)29-2)18-21-10-11-22(30-21)25(27,23-8-4-14-31-23)24-9-5-15-32-24/h3-11,14-16,26-27H,12-13,17-18H2,1-2H3 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2111.11308 |
| Input SMILES | COCC[NH+](Cc1ccc(o1)C(c1cccs1)(c1cccs1)O)Cc1cccc(c1)OC |
| Number of orbitals | 544 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C25H28NO4S2/c1-28-13-12-26(17-19-6-3-7-20(16-19)29-2)18-21-10-11-22(30-21)25(27,23-8-4-14-31-23)24-9-5-15-32-24/h3-11,14-16,26-27H,12-13,17-18H2,1-2H3 |
| Total Energy | -2111.083896 |
| Entropy | 3.219386D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2111.082952 |
| Standard InChI Key | InChIKey=CQDGJZQYJZUGIF-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCC[NH](C[C]1[CH][CH][CH][C]([CH]1)OC)Cc2oc(cc2)C(O)(c3sccc3)c4sccc4 |
| SMILES | COCC[NH](C[C]1[CH][CH][CH][C]([CH]1)OC)CC1=[CH][CH]=C(O1)[C@@](C1=[CH][CH]=[CH]S1)(C1=[CH][CH]=CS1)O |
| Gibbs energy | -2111.178938 |
| Thermal correction to Energy | 0.558098 |
| Thermal correction to Enthalpy | 0.559043 |
| Thermal correction to Gibbs energy | 0.463056 |
