GENERAL INFO

Title: 000118892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 1 O 2 P 1 S 1
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: -1103.52259776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7396 2.8455 0.2410 3.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9204 -70.4247 -70.4692 -8.7070 -0.0597 -4.3874

JOB |

Energies

Energy Value Units
SCF Done: -1103.52264368 Eh
Zero-point correction 0.166696 Eh
Thermal correction to Energy 0.180029 Eh
Thermal correction to Enthalpy 0.180973 Eh
Thermal correction to Gibbs Free Energy 0.125606 Eh
Sum of electronic and zero-point Energies -1103.355948 Eh
Sum of electronic and thermal Energies -1103.342615 Eh
Sum of electronic and thermal Enthalpies -1103.341671 Eh
Sum of electronic and thermal Free Energies -1103.397038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4441 3.0130 -0.1174 3.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4848 -71.7978 -69.3452 -7.0349 1.6120 -3.9173

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