| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc3cc4c(cc(cc4[nH]c3=O)C)C |
| Molar mass | 509.25864 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.30868 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.670524 |
| InChI | InChI=1/C28H38N4O3S/c1-5-31(6-2)11-7-10-29-28(36)32(16-21-8-9-25-26(14-21)35-18-34-25)17-22-15-23-20(4)12-19(3)13-24(23)30-27(22)33/h8-9,12-15,29,31,36H,5-7,10-11,16-18H2,1-4H3,(H,30,33)/f/h30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1920.89969 |
| Input SMILES | CC[NH+](CCCNC(=S)N(Cc1cc2c(C)cc(cc2[nH]c1=O)C)Cc1ccc2c(c1)OCO2)CC |
| Number of orbitals | 618 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C28H38N4O3S/c1-5-31(6-2)11-7-10-29-28(36)32(16-21-8-9-25-26(14-21)35-18-34-25)17-22-15-23-20(4)12-19(3)13-24(23)30-27(22)33/h8-9,12-15,29,31,36H,5-7,10-11,16-18H2,1-4H3,(H,30,33) |
| Total Energy | -1920.865446 |
| Entropy | 3.623948D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1920.864502 |
| Standard InChI Key | InChIKey=BMOHAEYNUHWSJI-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCCN[C](S)N(C[C]1[CH][CH][C]2OCO[C]2[CH]1)CC3=C[C]4[C](C)[CH][C](C)[CH][C]4NC3=O |
| SMILES | CC[NH](CCCN[C]([N](CC1=[CH][C]2[C]([CH][C]([CH][C]2NC1=O)C)C)C[C]1[CH][CH][C]2[C]([CH]1)OCO2)S)CC |
| Gibbs energy | -1920.97255 |
| Thermal correction to Energy | 0.704768 |
| Thermal correction to Enthalpy | 0.705712 |
| Thermal correction to Gibbs energy | 0.597664 |
