| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(cc1)/C=N/Nc2[nH]nc(n2)SCC(=O)Nc3ccc(cc3)OC |
| Molar mass | 453.1947 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.29915 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.515179 |
| InChI | InChI=1/C22H27N7O2S/c1-4-29(5-2)18-10-6-16(7-11-18)14-23-26-21-25-22(28-27-21)32-15-20(30)24-17-8-12-19(31-3)13-9-17/h6-14H,4-5,15H2,1-3H3,(H,24,30)(H2,25,26,27,28)/b23-14+/f/h24,26-27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1776.617595 |
| Input SMILES | CCN(c1ccc(cc1)/C=N/Nc1[nH]nc(n1)SCC(=O)Nc1ccc(cc1)OC)CC |
| Number of orbitals | 538 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C22H27N7O2S/c1-4-29(5-2)18-10-6-16(7-11-18)14-23-26-21-25-22(28-27-21)32-15-20(30)24-17-8-12-19(31-3)13-9-17/h6-14H,4-5,15H2,1-3H3,(H,24,30)(H2,25,26,27,28)/b23-14+ |
| Total Energy | -1776.587156 |
| Entropy | 3.402985D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1776.586212 |
| Standard InChI Key | InChIKey=PYNFJJQBIKAORI-OEAKJJBVSA-N |
| Final Isomeric SMILES | CCN(CC)[C]1[CH][CH][C]([CH][CH]1)\C=N\N[C]2[N][C]([N]N2)SCC(=O)N[C]3[CH][CH][C]([CH][CH]3)OC |
| SMILES | CCN([C]1[CH][CH][C]([CH][CH]1)/C=N/N[C]1[N][C]([N]N1)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)OC)CC |
| Gibbs energy | -1776.687672 |
| Thermal correction to Energy | 0.545617 |
| Thermal correction to Enthalpy | 0.546562 |
| Thermal correction to Gibbs energy | 0.445101 |
