| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@]1(C(=O)N(C(=O)N1)C[C@@H]2COc3ccccc3O2)C4CC[NH+](CC4)Cc5ccccn5 |
| Molar mass | 451.23453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.43629 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.586512 |
| InChI | InChI=1/C25H31N4O4/c1-2-25(18-10-13-28(14-11-18)15-19-7-5-6-12-26-19)23(30)29(24(31)27-25)16-20-17-32-21-8-3-4-9-22(21)33-20/h3-9,12,18,20,28H,2,10-11,13-17H2,1H3,(H,27,31)/t20-,25-/m1/s1/f/h27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1481.286312 |
| Input SMILES | CC[C@@]1(NC(=O)N(C1=O)C[C@@H]1COc2c(O1)cccc2)C1CC[NH+](CC1)Cc1ccccn1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C25H31N4O4/c1-2-25(18-10-13-28(14-11-18)15-19-7-5-6-12-26-19)23(30)29(24(31)27-25)16-20-17-32-21-8-3-4-9-22(21)33-20/h3-9,12,18,20,28H,2,10-11,13-17H2,1H3,(H,27,31)/t20-,25-/m1/s1 |
| Total Energy | -1481.259193 |
| Entropy | 2.995036D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1481.258249 |
| Standard InChI Key | InChIKey=SSHHGLNKNHSOPA-CJFMBICVSA-N |
| Final Isomeric SMILES | CC[C@@]1(NC(=O)N(C[C@@H]2CO[C]3[CH][CH][CH][CH][C]3O2)C1=O)C4CC[NH](CC4)C[C]5[CH][CH][CH][CH][N]5 |
| SMILES | CC[C@@]1(NC(=O)N(C1=O)C[C@@H]1CO[C]2[C]([CH][CH][CH][CH]2)O1)[C@@H]1CC[NH](CC1)C[C]1[CH][CH][CH][CH][N]1 |
| Gibbs energy | -1481.347546 |
| Thermal correction to Energy | 0.613631 |
| Thermal correction to Enthalpy | 0.614575 |
| Thermal correction to Gibbs energy | 0.525278 |
