| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)N2[C@H](NN=C2SCC(=O)N/N=C/C3=c4ccccc4=[NH+]C3)c5ccc(cc5)OC |
| Molar mass | 499.19162 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.09585 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.542671 |
| InChI | InChI=1/C27H30N6O2S/c1-18-7-11-21(12-8-18)33-26(19-9-13-22(35-2)14-10-19)31-32-27(33)36-17-25(34)30-29-16-20-15-28-24-6-4-3-5-23(20)24/h3-14,16,20,23-24,26,28,31H,15,17H2,1-2H3,(H,30,34)/b29-16+/t20-,23+,24+,26+/m1/s1/f/h30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1911.257108 |
| Input SMILES | COc1ccc(cc1)[C@H]1NN=C(N1c1ccc(cc1)C)SCC(=O)N/N=C/C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C27H30N6O2S/c1-18-7-11-21(12-8-18)33-26(19-9-13-22(35-2)14-10-19)31-32-27(33)36-17-25(34)30-29-16-20-15-28-24-6-4-3-5-23(20)24/h3-14,16,20,23-24,26,28,31H,15,17H2,1-2H3,(H,30,34)/b29-16+/t20-,23+,24+,26+/m1/s1 |
| Total Energy | -1911.225792 |
| Entropy | 3.476539D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1911.224848 |
| Standard InChI Key | InChIKey=GFSKXUSSJKOYIF-SDTJLDAFSA-N |
| Final Isomeric SMILES | COc1ccc(cc1)[C@H]2NN=C(SCC(=O)N\N=C\[C@H]3CN[C@H]4C=CC=C[C@@H]34)N2c5ccc(C)cc5 |
| SMILES | COc1ccc(cc1)[C@H]1NN=C(N1c1ccc(cc1)C)SCC(=O)N/N=C/[C@H]1CN[C@@H]2[C@H]1C=CC=C2 |
| Gibbs energy | -1911.328501 |
| Thermal correction to Energy | 0.573987 |
| Thermal correction to Enthalpy | 0.574931 |
| Thermal correction to Gibbs energy | 0.471279 |
