| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(c(c(n1)c2ccccc2)C[NH+](Cc3ccccc3)C[C@@H](COCC#C)O)Oc4ccccc4 |
| Molar mass | 482.24437 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44148 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.611511 |
| InChI | InChI=1/C30H32N3O3/c1-3-19-35-23-26(34)21-33(20-24-13-7-4-8-14-24)22-28-29(25-15-9-5-10-16-25)31-32(2)30(28)36-27-17-11-6-12-18-27/h1,4-18,26,33-34H,19-23H2,2H3/t26-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1541.702847 |
| Input SMILES | C#CCOC[C@H](C[NH+](Cc1c(nn(c1Oc1ccccc1)C)c1ccccc1)Cc1ccccc1)O |
| Number of orbitals | 604 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C30H32N3O3/c1-3-19-35-23-26(34)21-33(20-24-13-7-4-8-14-24)22-28-29(25-15-9-5-10-16-25)31-32(2)30(28)36-27-17-11-6-12-18-27/h1,4-18,26,33-34H,19-23H2,2H3/t26-/m0/s1 |
| Total Energy | -1541.671103 |
| Entropy | 3.488747D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1541.670159 |
| Standard InChI Key | InChIKey=OWSHDDKUCVXGNU-SANMLTNESA-N |
| Final Isomeric SMILES | Cn1nc(c2ccccc2)c(C[NH](C[C@H](O)COCC#C)Cc3ccccc3)c1Oc4ccccc4 |
| SMILES | C#CCOC[C@H](C[NH](Cc1c(nn(c1Oc1ccccc1)C)c1ccccc1)Cc1ccccc1)O |
| Gibbs energy | -1541.774176 |
| Thermal correction to Energy | 0.643256 |
| Thermal correction to Enthalpy | 0.6442 |
| Thermal correction to Gibbs energy | 0.540183 |
