| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1OCC3CCN(CC3)c4cc[nH+]cc4CCC(=O)[O-])CN(CC2)C(=[NH2+])N |
| Molar mass | 438.25052 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.43629 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.59265 |
| InChI | InChI=1/C24H32N5O3/c25-24(26)29-12-8-18-1-3-21(13-20(18)15-29)32-16-17-6-10-28(11-7-17)22-5-9-27-14-19(22)2-4-23(30)31/h1,3,5,9,13-14,17,27H,2,4,6-8,10-12,15-16,25-26H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1423.54307 |
| Input SMILES | [O-]C(=O)CCc1c[nH+]ccc1N1CCC(CC1)COc1ccc2c(c1)CN(CC2)C(=[NH2+])N |
| Number of orbitals | 544 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C24H32N5O3/c25-24(26)29-12-8-18-1-3-21(13-20(18)15-29)32-16-17-6-10-28(11-7-17)22-5-9-27-14-19(22)2-4-23(30)31/h1,3,5,9,13-14,17,27H,2,4,6-8,10-12,15-16,25-26H2 |
| Total Energy | -1423.516082 |
| Entropy | 2.890525D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1423.515138 |
| Standard InChI Key | InChIKey=GLLPIVNQOWVJLJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C](N)N1CC[C]2[CH][CH][C]([CH][C]2C1)OCC3CCN(CC3)[C]4[CH][CH]NC=C4CC[C]([O])[O] |
| SMILES | [O][C]([O])CC[C]1=C[NH][CH][CH][C]1[N@@]1CC[C@H](CC1)CO[C]1[CH][CH][C]2[C]([CH]1)C[N]([C]([NH2])[NH2])CC2 |
| Gibbs energy | -1423.601319 |
| Thermal correction to Energy | 0.619638 |
| Thermal correction to Enthalpy | 0.620582 |
| Thermal correction to Gibbs energy | 0.5344 |
