| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C2N([C@H]1c3cccc(c3)OC)C(=CS2)/C=C(/NCCCc4ccccc4)\[O-])C |
| Molar mass | 504.1957 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.09396 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.574029 |
| InChI | InChI=1/C28H30N3O4S/c1-4-35-27(33)25-19(2)30-28-31(26(25)21-13-8-14-23(16-21)34-3)22(18-36-28)17-24(32)29-15-9-12-20-10-6-5-7-11-20/h5-8,10-11,13-14,16-18,26,29H,4,9,12,15H2,1-3H3/t26-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1937.530145 |
| Input SMILES | CCOC(=O)C1=C(C)N=C2N([C@H]1c1cccc(c1)OC)C(=CS2)/C=C(/NCCCc1ccccc1)\[O-] |
| Number of orbitals | 604 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H30N3O4S/c1-4-35-27(33)25-19(2)30-28-31(26(25)21-13-8-14-23(16-21)34-3)22(18-36-28)17-24(32)29-15-9-12-20-10-6-5-7-11-20/h5-8,10-11,13-14,16-18,26,29H,4,9,12,15H2,1-3H3/t26-/m0/s1 |
| Total Energy | -1937.497222 |
| Entropy | 3.532618D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1937.496278 |
| Standard InChI Key | InChIKey=FFNORNPFDJVKTA-SANMLTNESA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](C)[N][C]2SC=C([CH][C]([O])NCCC[C]3[CH][CH][CH][CH][CH]3)N2[C@H]1[C]4[CH][CH][CH][C]([CH]4)OC |
| SMILES | CCO[C]([C]1[C]([N][C]2[N]([C@H]1[C]1[CH][CH][CH][C]([CH]1)OC)[C](=CS2)[CH][C]([O])NCCC[C]1[CH][CH][CH][CH][CH]1)C)=O |
| Gibbs energy | -1937.601603 |
| Thermal correction to Energy | 0.606952 |
| Thermal correction to Enthalpy | 0.607896 |
| Thermal correction to Gibbs energy | 0.502571 |
