| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCn1c2c(c(nc1=O)SCC(=O)Nc3cccc4c3cccc4)CCCC2 |
| Molar mass | 465.23242 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.76689 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.604831 |
| InChI | InChI=1/C26H33N4O2S/c1-3-29(4-2)16-17-30-23-15-8-7-13-21(23)25(28-26(30)32)33-18-24(31)27-22-14-9-11-19-10-5-6-12-20(19)22/h5-6,9-12,14,29H,3-4,7-8,13,15-18H2,1-2H3,(H,27,31)/f/h27H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1768.086627 |
| Input SMILES | CC[NH+](CCn1c(=O)nc(c2c1CCCC2)SCC(=O)Nc1cccc2c1cccc2)CC |
| Number of orbitals | 565 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C26H33N4O2S/c1-3-29(4-2)16-17-30-23-15-8-7-13-21(23)25(28-26(30)32)33-18-24(31)27-22-14-9-11-19-10-5-6-12-20(19)22/h5-6,9-12,14,29H,3-4,7-8,13,15-18H2,1-2H3,(H,27,31) |
| Total Energy | -1768.05713 |
| Entropy | 3.219185D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1768.056186 |
| Standard InChI Key | InChIKey=HKDLDFGFESGTLH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN1[C]([O])[N][C](SCC(=O)NC2=CC=C[C]3C=CC=C[C]23)C4=C1CCCC4 |
| SMILES | CC[NH](CCN1[C]([O])[N][C]([C]2=C1CCCC2)SCC(=O)N[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)CC |
| Gibbs energy | -1768.152166 |
| Thermal correction to Energy | 0.634327 |
| Thermal correction to Enthalpy | 0.635272 |
| Thermal correction to Gibbs energy | 0.539292 |
