| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCSc1ccccc1NC(=O)CSc2nnc(n2N)N/N=C/c3c4ccccc4ccc3O |
| Molar mass | 521.16677 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.77588 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.538255 |
| InChI | InChI=1/C25H31N7O2S2/c1-2-3-14-35-22-11-7-6-10-20(22)28-23(34)16-36-25-31-30-24(32(25)26)29-27-15-19-18-9-5-4-8-17(18)12-13-21(19)33/h4-13,15,19,21,24,29-30,33H,2-3,14,16,26H2,1H3,(H,28,34)/b27-15+/t19-,21+,24+/m0/s1/f/h28H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2287.708361 |
| Input SMILES | CCCCSc1ccccc1NC(=O)CSc1nnc(n1N)N/N=C/c1c(O)ccc2c1cccc2 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C25H31N7O2S2/c1-2-3-14-35-22-11-7-6-10-20(22)28-23(34)16-36-25-31-30-24(32(25)26)29-27-15-19-18-9-5-4-8-17(18)12-13-21(19)33/h4-13,15,19,21,24,29-30,33H,2-3,14,16,26H2,1H3,(H,28,34)/b27-15+/t19-,21+,24+/m0/s1 |
| Total Energy | -2287.675549 |
| Entropy | 3.600134D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2287.674605 |
| Standard InChI Key | InChIKey=GRTYPYKEZUGWSA-PRYHCUSTSA-N |
| Final Isomeric SMILES | CCCCSc1ccccc1NC(=O)CSC2=NN[C@@H](N\N=C\[C@@H]3[C@H](O)C=Cc4ccccc34)N2N |
| SMILES | CCCCSc1ccccc1NC(=O)CSC1=NN[C@H](N1N)N/N=C/[C@@H]1[C@H](O)C=Cc2c1cccc2 |
| Gibbs energy | -2287.781943 |
| Thermal correction to Energy | 0.571067 |
| Thermal correction to Enthalpy | 0.572011 |
| Thermal correction to Gibbs energy | 0.464673 |
