| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)/C=N/[NH+]=C/2\N[C@H](N=N2)SCC(=O)Nc3nnc(s3)SCC(C)C |
| Molar mass | 493.12626 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.70348 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.480796 |
| InChI | InChI=1/C19H25N8O2S3/c1-4-29-14-7-5-13(6-8-14)9-20-23-16-22-17(25-24-16)30-11-15(28)21-18-26-27-19(32-18)31-10-12(2)3/h5-9,12,17H,4,10-11H2,1-3H3,(H,21,26,28)(H2,22,23,24)/t17-/m1/s1/f/h21-23H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2511.088592 |
| Input SMILES | CCOc1ccc(cc1)/C=N/[NH+]=C\1/N=N[C@@H](N1)SCC(=O)Nc1nnc(s1)SCC(C)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C19H25N8O2S3/c1-4-29-14-7-5-13(6-8-14)9-20-23-16-22-17(25-24-16)30-11-15(28)21-18-26-27-19(32-18)31-10-12(2)3/h5-9,12,17H,4,10-11H2,1-3H3,(H,21,26,28)(H2,22,23,24)/t17-/m1/s1 |
| Total Energy | -2511.057044 |
| Entropy | 3.496495D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2511.0561 |
| Standard InChI Key | InChIKey=XSVAANMSSGSVJM-QGZVFWFLSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)C=NN[C]2N[C@@H](SCC(=O)Nc3sc(SCC(C)C)nn3)N=N2 |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[CH]=N\[NH][C]1[NH][C@H](N=N1)SCC(=O)Nc1nnc(s1)SCC(C)C |
| Gibbs energy | -2511.160348 |
| Thermal correction to Energy | 0.512344 |
| Thermal correction to Enthalpy | 0.513288 |
| Thermal correction to Gibbs energy | 0.40904 |
