| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](CC[NH2+]C2CCN(CC2)c3cccc(c3)NC(=O)c4cccnc4)c5ccco5 |
| Molar mass | 481.26035 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.10216 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.630057 |
| InChI | InChI=1/C30H33N4O2/c35-30(24-9-5-16-31-22-24)33-26-10-4-11-27(21-26)34-18-14-25(15-19-34)32-17-13-28(29-12-6-20-36-29)23-7-2-1-3-8-23/h1-12,16,20-22,25,28H,13-15,17-19,32H2,(H,33,35)/t28-/m1/s1/f/h33H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1521.95298 |
| Input SMILES | O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)[NH2+]CC[C@@H](c1ccco1)c1ccccc1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C30H33N4O2/c35-30(24-9-5-16-31-22-24)33-26-10-4-11-27(21-26)34-18-14-25(15-19-34)32-17-13-28(29-12-6-20-36-29)23-7-2-1-3-8-23/h1-12,16,20-22,25,28H,13-15,17-19,32H2,(H,33,35)/t28-/m1/s1 |
| Total Energy | -1521.923257 |
| Entropy | 3.365487D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1521.922313 |
| Standard InChI Key | InChIKey=GHDHSRDOFUZEFT-MUUNZHRXSA-N |
| Final Isomeric SMILES | O=C(Nc1cccc(c1)N2CCC(CC2)[NH2]CC[C@@H](c3occc3)c4ccccc4)c5cccnc5 |
| SMILES | O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)[NH2]CC[C@@H](c1ccco1)c1ccccc1 |
| Gibbs energy | -1522.022655 |
| Thermal correction to Energy | 0.659781 |
| Thermal correction to Enthalpy | 0.660725 |
| Thermal correction to Gibbs energy | 0.560382 |
