| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)Cn2cc(c3c2cccc3)/C=C\4/C(=[NH2+])N5C(=NC4=O)SC(=N5)c6ccccc6Cl |
| Molar mass | 510.11553 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.57505 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.469407 |
| InChI | InChI=1/C28H26ClN5OS/c1-17-7-6-8-18(13-17)15-33-16-19(20-9-3-5-12-24(20)33)14-22-25(30)34-28(31-26(22)35)36-27(32-34)21-10-2-4-11-23(21)29/h2-13,19,22,25H,14-16,30H2,1H3/t19-,22+,25-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2275.978006 |
| Input SMILES | Cc1cccc(c1)Cn1cc(c2c1cccc2)/C=C/1\C(=O)N=c2n(C1=[NH2+])nc(s2)c1ccccc1Cl |
| Number of orbitals | 590 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C28H26ClN5OS/c1-17-7-6-8-18(13-17)15-33-16-19(20-9-3-5-12-24(20)33)14-22-25(30)34-28(31-26(22)35)36-27(32-34)21-10-2-4-11-23(21)29/h2-13,19,22,25H,14-16,30H2,1H3/t19-,22+,25-/m1/s1 |
| Total Energy | -2275.949636 |
| Entropy | 3.181352D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2275.948692 |
| Standard InChI Key | InChIKey=SQOXSIYPTCYNRA-RZTXVSJASA-N |
| Final Isomeric SMILES | Cc1cccc(CN2C[C@@H](C[C@H]3[C@H](N)N4N=C(SC4=NC3=O)c5ccccc5Cl)c6ccccc26)c1 |
| SMILES | Cc1cccc(c1)CN1C[C@H](c2c1cccc2)C[C@@H]1C(=O)N=c2n([C@H]1N)nc(s2)c1ccccc1Cl |
| Gibbs energy | -2276.043544 |
| Thermal correction to Energy | 0.497777 |
| Thermal correction to Enthalpy | 0.498721 |
| Thermal correction to Gibbs energy | 0.403869 |
