GENERAL INFO

Title: 000060036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 3 O 1 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1889.72683831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1484 -2.9100 2.8472 5.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8791 -158.4309 -187.7738 19.5734 -4.8908 -6.0414

JOB |

Energies

Energy Value Units
SCF Done: -1889.72676817 Eh
Zero-point correction 0.466414 Eh
Thermal correction to Energy 0.496958 Eh
Thermal correction to Enthalpy 0.497902 Eh
Thermal correction to Gibbs Free Energy 0.399294 Eh
Sum of electronic and zero-point Energies -1889.260354 Eh
Sum of electronic and thermal Energies -1889.229811 Eh
Sum of electronic and thermal Enthalpies -1889.228866 Eh
Sum of electronic and thermal Free Energies -1889.327474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3716 -2.5129 -2.9682 5.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4776 -161.1418 -183.9424 -18.3458 -5.2058 9.0904

Report data Creative Commons License
This HTML file Creative Commons License