| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Oc5ccc4C(NCCCCCCCCCNc2c1CCCCc1nc3ccccc23)CCCc4n5 |
| Molar mass | 486.33586 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58324 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.737648 |
| InChI | InChI=1/C31H46N4O/c36-30-20-19-23-26(17-12-18-27(23)35-30)32-21-10-4-2-1-3-5-11-22-33-31-24-13-6-8-15-28(24)34-29-16-9-7-14-25(29)31/h6,8,13,15,19-20,24,26,28-29,32-34H,1-5,7,9-12,14,16-18,21-22H2,(H,35,36)/t24-,26-,28-,29+/m0/s1/f/h36H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1490.333137 |
| Input SMILES | Oc1ccc2c(n1)CCCC2NCCCCCCCCCNc1c2CCCCc2nc2c1cccc2 |
| Number of orbitals | 624 |
| Number of virtual orbitals | 492 |
| Standard InChI | InChI=1S/C31H46N4O/c36-30-20-19-23-26(17-12-18-27(23)35-30)32-21-10-4-2-1-3-5-11-22-33-31-24-13-6-8-15-28(24)34-29-16-9-7-14-25(29)31/h6,8,13,15,19-20,24,26,28-29,32-34H,1-5,7,9-12,14,16-18,21-22H2,(H,35,36)/t24-,26-,28-,29+/m0/s1 |
| Total Energy | -1490.300892 |
| Entropy | 3.513936D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1490.299948 |
| Standard InChI Key | InChIKey=BPOZQCKNAZEQSH-XXHZYJAKSA-N |
| Final Isomeric SMILES | Oc1ccc2[C@H](CCCc2n1)NCCCCCCCCCNC3=C4CCCC[C@H]4N[C@H]5C=CC=C[C@H]35 |
| SMILES | Oc1ccc2c(n1)CCC[C@@H]2NCCCCCCCCCNC1=C2CCCC[C@H]2N[C@@H]2[C@@H]1C=CC=C2 |
| Gibbs energy | -1490.404716 |
| Thermal correction to Energy | 0.769893 |
| Thermal correction to Enthalpy | 0.770837 |
| Thermal correction to Gibbs energy | 0.666069 |
