| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)N/C(=C/C1=CSC2=NC(=C([C@H](N12)c3ccccc3OC)C(=O)OCC)c4ccccc4)/[O-] |
| Molar mass | 504.1957 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.756 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.573001 |
| InChI | InChI=1/C28H30N3O4S/c1-5-18(3)29-23(32)16-20-17-36-28-30-25(19-12-8-7-9-13-19)24(27(33)35-6-2)26(31(20)28)21-14-10-11-15-22(21)34-4/h7-18,26,29H,5-6H2,1-4H3/t18-,26+/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1937.520221 |
| Input SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c1ccccc1OC)C(=CS2)/C=C(/N[C@H](CC)C)\[O-])c1ccccc1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H30N3O4S/c1-5-18(3)29-23(32)16-20-17-36-28-30-25(19-12-8-7-9-13-19)24(27(33)35-6-2)26(31(20)28)21-14-10-11-15-22(21)34-4/h7-18,26,29H,5-6H2,1-4H3/t18-,26+/m0/s1 |
| Total Energy | -1937.487113 |
| Entropy | 3.474224D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1937.486169 |
| Standard InChI Key | InChIKey=RSCONYVEYUAJIU-HFJWLAOPSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C([N][C]2SC=C([CH][C]([O])N[C@@H](C)CC)N2[C@@H]1[C]3[CH][CH][CH][CH][C]3OC)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCOC(=O)C1=[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][CH][CH][C]1OC)[C](=CS2)[CH][C]([O])N[C@H](CC)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1937.589753 |
| Thermal correction to Energy | 0.606109 |
| Thermal correction to Enthalpy | 0.607053 |
| Thermal correction to Gibbs energy | 0.503469 |
