| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c(nnc2SCc3nc(cs3)C(=O)NCC[NH+]4CCCCC4)c5ccncc5 |
| Molar mass | 520.19533 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.37888 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.583063 |
| InChI | InChI=1/C26H34N7OS2/c1-19-5-7-21(8-6-19)33-24(20-9-11-27-12-10-20)30-31-26(33)36-18-23-29-22(17-35-23)25(34)28-13-16-32-14-3-2-4-15-32/h5-12,17,24,26,30-32H,2-4,13-16,18H2,1H3,(H,28,34)/t24-,26+/m0/s1/f/h28H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2252.299993 |
| Input SMILES | Cc1ccc(cc1)n1c(SCc2scc(n2)C(=O)NCC[NH+]2CCCCC2)nnc1c1ccncc1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C26H34N7OS2/c1-19-5-7-21(8-6-19)33-24(20-9-11-27-12-10-20)30-31-26(33)36-18-23-29-22(17-35-23)25(34)28-13-16-32-14-3-2-4-15-32/h5-12,17,24,26,30-32H,2-4,13-16,18H2,1H3,(H,28,34)/t24-,26+/m0/s1 |
| Total Energy | -2252.268576 |
| Entropy | 3.522992D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2252.267632 |
| Standard InChI Key | InChIKey=IXEXNMZJWOPASU-AZGAKELHSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)N2[C@@H](NN[C@@H]2c3ccncc3)SCc4scc(n4)C(=O)NCC[NH]5CCCCC5 |
| SMILES | Cc1ccc(cc1)N1[C@@H](NN[C@@H]1c1ccncc1)SCc1scc(n1)C(=O)NCC[NH]1CCCCC1 |
| Gibbs energy | -2252.37267 |
| Thermal correction to Energy | 0.614479 |
| Thermal correction to Enthalpy | 0.615424 |
| Thermal correction to Gibbs energy | 0.510386 |
