| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)C3=NN[C@@H](N3C4CC4)SCC(=O)Nc5ccccc5SCC#N |
| Molar mass | 463.13748 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.60117 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.466955 |
| InChI | InChI=1/C23H23N6OS2/c24-11-12-31-20-8-4-3-7-19(20)26-21(30)14-32-23-28-27-22(29(23)15-9-10-15)17-13-25-18-6-2-1-5-16(17)18/h1-8,15,23,25,28H,9-10,12-14H2,(H,26,30)/t23-/m0/s1/f/h26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2080.192274 |
| Input SMILES | N#CCSc1ccccc1NC(=O)CS[C@H]1NN=C(N1C1CC1)C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C23H23N6OS2/c24-11-12-31-20-8-4-3-7-19(20)26-21(30)14-32-23-28-27-22(29(23)15-9-10-15)17-13-25-18-6-2-1-5-16(17)18/h1-8,15,23,25,28H,9-10,12-14H2,(H,26,30)/t23-/m0/s1 |
| Total Energy | -2080.164554 |
| Entropy | 3.055174D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2080.16361 |
| Standard InChI Key | InChIKey=MIVNJPWMBXXHOH-QHCPKHFHSA-N |
| Final Isomeric SMILES | O=C(CS[C@H]1NN=C([C]2CN[C]3C=CC=C[C]23)N1C4CC4)N[C]5[CH][CH][CH][CH][C]5SCC#N |
| SMILES | N#CCS[C]1[CH][CH][CH][CH][C]1NC(=O)CS[C@H]1NN=C(N1C1CC1)[C]1[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -2080.2547 |
| Thermal correction to Energy | 0.494676 |
| Thermal correction to Enthalpy | 0.49562 |
| Thermal correction to Gibbs energy | 0.40453 |
