| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc2=C(C[NH+]=c2c1)CCNC(=O)[C@H]3CCCN(C3)[C@@H]4[C@@H]5C(=NC=N5)[N-]C(=N4)Cl |
| Molar mass | 455.18365 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.13096 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.511606 |
| InChI | InChI=1/C22H26ClN7O2/c1-32-15-4-5-16-13(10-25-17(16)9-15)6-7-24-21(31)14-3-2-8-30(11-14)20-18-19(27-12-26-18)28-22(23)29-20/h4-5,9,12,14,18,20,25H,2-3,6-8,10-11H2,1H3,(H,24,31)/t14-,18-,20+/m0/s1/f/h24H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1837.996326 |
| Input SMILES | COc1ccc2=C(C[NH+]=c2c1)CCNC(=O)[C@H]1CCCN(C1)[C@H]1N=C(Cl)[N-]C2=NC=N[C@H]12 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C22H26ClN7O2/c1-32-15-4-5-16-13(10-25-17(16)9-15)6-7-24-21(31)14-3-2-8-30(11-14)20-18-19(27-12-26-18)28-22(23)29-20/h4-5,9,12,14,18,20,25H,2-3,6-8,10-11H2,1H3,(H,24,31)/t14-,18-,20+/m0/s1 |
| Total Energy | -1837.970392 |
| Entropy | 2.837163D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1837.969448 |
| Standard InChI Key | InChIKey=YZSYNJYGROYDQL-ADLFWFRXSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2NCC(=C2C=C1)CCNC(=O)[C@H]3CCCN(C3)[C@H]4N=C(Cl)[N][C]5[N][CH][N][C@H]45 |
| SMILES | CO[C]1[CH]=[CH][C]2[C]([CH]1)[NH]CC=2CCNC(=O)[C@H]1CCC[N@](C1)[C@H]1N=[C]([N][C]2[N][CH][N][C@H]12)Cl |
| Gibbs energy | -1838.054038 |
| Thermal correction to Energy | 0.537541 |
| Thermal correction to Enthalpy | 0.538485 |
| Thermal correction to Gibbs energy | 0.453894 |
