| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)/C=C/2\CCCC3=C2[NH+]=C(N[C@@H]3c4ccc(cc4)OC)SC |
| Molar mass | 407.17933 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.36418 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.503665 |
| InChI | InChI=1/C24H27N2O2S/c1-27-19-11-7-16(8-12-19)15-18-5-4-6-21-22(25-24(29-3)26-23(18)21)17-9-13-20(28-2)14-10-17/h7-15,22,25-26H,4-6H2,1-3H3/b18-15+/t22-/m1/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1579.976606 |
| Input SMILES | COc1ccc(cc1)/C=C/1\CCCC2=C1[NH+]=C(SC)N[C@@H]2c1ccc(cc1)OC |
| Number of orbitals | 493 |
| Number of virtual orbitals | 385 |
| Standard InChI | InChI=1S/C24H27N2O2S/c1-27-19-11-7-16(8-12-19)15-18-5-4-6-21-22(25-24(29-3)26-23(18)21)17-9-13-20(28-2)14-10-17/h7-15,22,25-26H,4-6H2,1-3H3/b18-15+/t22-/m1/s1 |
| Total Energy | -1579.950845 |
| Entropy | 2.885427D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1579.949901 |
| Standard InChI Key | InChIKey=YYZXVDYTYHUSHY-WQEMPZKUSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)\C=C2/CCCC3=C2N[C](N[C@@H]3[C]4[CH][CH][C]([CH][CH]4)OC)SC |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)/C=C/1\CCCC2=C1[NH][C](SC)[NH][C@@H]2[C]1[CH][CH][C]([CH][CH]1)OC |
| Gibbs energy | -1580.03593 |
| Thermal correction to Energy | 0.529426 |
| Thermal correction to Enthalpy | 0.53037 |
| Thermal correction to Gibbs energy | 0.444341 |
