GENERAL INFO

Title: 000097570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62946
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: -1103.52010259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8701 0.5884 -0.7100 1.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7532 -77.4543 -63.0576 0.5976 -1.8972 8.0759

JOB |

Energies

Energy Value Units
SCF Done: -1103.52010048 Eh
Zero-point correction 0.166118 Eh
Thermal correction to Energy 0.179600 Eh
Thermal correction to Enthalpy 0.180545 Eh
Thermal correction to Gibbs Free Energy 0.125109 Eh
Sum of electronic and zero-point Energies -1103.353982 Eh
Sum of electronic and thermal Energies -1103.340500 Eh
Sum of electronic and thermal Enthalpies -1103.339556 Eh
Sum of electronic and thermal Free Energies -1103.394992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8257 0.1535 -0.9487 1.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5471 -60.3184 -80.4909 -1.3280 0.1795 -4.4820

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