| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCC(=O)N1[C@H](CC(=N1)c2ccco2)C3=N[C@H](N=C3c4ccccc4)c5ccccc5 |
| Molar mass | 482.2556 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80501 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.613562 |
| InChI | InChI=1/C29H32N5O2/c1-3-33(4-2)18-17-26(35)34-24(20-23(32-34)25-16-11-19-36-25)28-27(21-12-7-5-8-13-21)30-29(31-28)22-14-9-6-10-15-22/h5-16,19,24,29,33H,3-4,17-18,20H2,1-2H3/t24-,29+/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1537.931382 |
| Input SMILES | CC[NH+](CCC(=O)N1N=C(C[C@@H]1C1=N[C@H](N=C1c1ccccc1)c1ccccc1)c1ccco1)CC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C29H32N5O2/c1-3-33(4-2)18-17-26(35)34-24(20-23(32-34)25-16-11-19-36-25)28-27(21-12-7-5-8-13-21)30-29(31-28)22-14-9-6-10-15-22/h5-16,19,24,29,33H,3-4,17-18,20H2,1-2H3/t24-,29+/m1/s1 |
| Total Energy | -1537.900537 |
| Entropy | 3.398357D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1537.899592 |
| Standard InChI Key | InChIKey=MFPUUAHSUGNLSG-GIGWZHCTSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCC(=O)N1N=C(C[C@@H]1C2=N[C@H](N=C2c3ccccc3)c4ccccc4)c5occc5 |
| SMILES | CC[NH](CCC(=O)N1N=C(C[C@@H]1C1=N[C@H](N=C1c1ccccc1)c1ccccc1)c1ccco1)CC |
| Gibbs energy | -1538.000914 |
| Thermal correction to Energy | 0.644407 |
| Thermal correction to Enthalpy | 0.645351 |
| Thermal correction to Gibbs energy | 0.54403 |
