| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccn2c1nc(c2C(=O)C3=C(C(=O)N([C@@H]3c4ccc(cc4)O)c5nc(c(s5)C(=O)C)C)[O-])C |
| Molar mass | 501.12327 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.24336 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.461561 |
| InChI | InChI=1/C26H21N4O5S/c1-12-6-5-11-29-19(13(2)27-24(12)29)21(33)18-20(16-7-9-17(32)10-8-16)30(25(35)22(18)34)26-28-14(3)23(36-26)15(4)31/h5-11,20,32H,1-4H3/t20-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1986.036088 |
| Input SMILES | Oc1ccc(cc1)[C@H]1N(c2nc(c(s2)C(=O)C)C)C(=O)C(=C1C(=O)c1c(C)nc2n1cccc2C)[O-] |
| Number of orbitals | 586 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C26H21N4O5S/c1-12-6-5-11-29-19(13(2)27-24(12)29)21(33)18-20(16-7-9-17(32)10-8-16)30(25(35)22(18)34)26-28-14(3)23(36-26)15(4)31/h5-11,20,32H,1-4H3/t20-/m1/s1 |
| Total Energy | -1986.00522 |
| Entropy | 3.252155D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1986.004276 |
| Standard InChI Key | InChIKey=AERXOBNZCAVRCV-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C]1[N][C](S[C]1C(C)=O)N2[C@H]([C]3[CH][CH][C](O)[CH][CH]3)[C](C(=O)C2=O)C(=O)C4=C(C)[N][C]5N4C=CC=C5C |
| SMILES | CC(=O)[C]1[C]([N][C](S1)N1[C@H]([C]2[CH][CH][C]([CH][CH]2)O)[C]([C](=O)C1=O)[C](=O)C1=[C]([N][C]2[C](=[CH][CH]=CN12)C)C)C |
| Gibbs energy | -1986.101239 |
| Thermal correction to Energy | 0.492429 |
| Thermal correction to Enthalpy | 0.493373 |
| Thermal correction to Gibbs energy | 0.39641 |
