| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(cc1)/C=N/NC(=O)c2c(n(nn2)c3c(non3)N)c4cccc(c4)OCC |
| Molar mass | 489.22369 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.58541 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.54304 |
| InChI | InChI=1/C24H31N9O3/c1-4-32(5-2)18-12-10-16(11-13-18)15-26-28-24(34)20-21(17-8-7-9-19(14-17)35-6-3)33(31-27-20)23-22(25)29-36-30-23/h7-15,20-21,27,31H,4-6H2,1-3H3,(H2,25,29)(H,28,34)/b26-15+/t20-,21+/m0/s1/f/h28H,25H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1638.455617 |
| Input SMILES | CCOc1cccc(c1)c1c(nnn1c1nonc1N)C(=O)N/N=C/c1ccc(cc1)N(CC)CC |
| Number of orbitals | 594 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C24H31N9O3/c1-4-32(5-2)18-12-10-16(11-13-18)15-26-28-24(34)20-21(17-8-7-9-19(14-17)35-6-3)33(31-27-20)23-22(25)29-36-30-23/h7-15,20-21,27,31H,4-6H2,1-3H3,(H2,25,29)(H,28,34)/b26-15+/t20-,21+/m0/s1 |
| Total Energy | -1638.423572 |
| Entropy | 3.458125D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1638.422628 |
| Standard InChI Key | InChIKey=VFSFVQWUHWIQME-TUWNDGEPSA-N |
| Final Isomeric SMILES | CCOc1cccc(c1)[C@@H]2[C@H](NNN2c3nonc3N)C(=O)N\N=C\c4ccc(cc4)N(CC)CC |
| SMILES | CCOc1cccc(c1)[C@@H]1[C@H](NNN1c1nonc1N)C(=O)N/N=C/c1ccc(cc1)N(CC)CC |
| Gibbs energy | -1638.525732 |
| Thermal correction to Energy | 0.575085 |
| Thermal correction to Enthalpy | 0.576029 |
| Thermal correction to Gibbs energy | 0.472925 |
