| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)C[C@@H](c3ccc4c(c3)OCO4)c5cnc6n5cccc6 |
| Molar mass | 483.23962 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.54867 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.606561 |
| InChI | InChI=1/C29H33N4O3/c34-29(31-23-11-14-32(15-12-23)19-21-6-2-1-3-7-21)17-24(22-9-10-26-27(16-22)36-20-35-26)25-18-30-28-8-4-5-13-33(25)28/h1-10,13,16,18,23-24,28,30,32H,11-12,14-15,17,19-20H2,(H,31,34)/t24-,28+/m0/s1/f/h31H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1557.820394 |
| Input SMILES | O=C(C[C@H](c1cnc2n1cccc2)c1ccc2c(c1)OCO2)NC1CC[NH+](CC1)Cc1ccccc1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C29H33N4O3/c34-29(31-23-11-14-32(15-12-23)19-21-6-2-1-3-7-21)17-24(22-9-10-26-27(16-22)36-20-35-26)25-18-30-28-8-4-5-13-33(25)28/h1-10,13,16,18,23-24,28,30,32H,11-12,14-15,17,19-20H2,(H,31,34)/t24-,28+/m0/s1 |
| Total Energy | -1557.791833 |
| Entropy | 3.205199D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1557.790889 |
| Standard InChI Key | InChIKey=IHYNNTKIIFJSIK-RBJSKKJNSA-N |
| Final Isomeric SMILES | O=C(C[C@@H](c1ccc2OCOc2c1)C3=CN[C@H]4C=CC=CN34)NC5CC[NH](CC5)Cc6ccccc6 |
| SMILES | O=C(C[C@H](C1=CN[C@@H]2N1C=CC=C2)c1ccc2c(c1)OCO2)NC1CC[NH](CC1)Cc1ccccc1 |
| Gibbs energy | -1557.886452 |
| Thermal correction to Energy | 0.635121 |
| Thermal correction to Enthalpy | 0.636066 |
| Thermal correction to Gibbs energy | 0.540502 |
