GENERAL INFO

Title: 000207380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 1 O 1 P 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: -1347.85326076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5926 -1.5088 3.1833 4.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3979 -59.8446 -67.6440 -3.7615 -0.5321 6.2084

JOB |

Energies

Energy Value Units
SCF Done: -1347.85319001 Eh
Zero-point correction 0.108262 Eh
Thermal correction to Energy 0.119041 Eh
Thermal correction to Enthalpy 0.119985 Eh
Thermal correction to Gibbs Free Energy 0.070957 Eh
Sum of electronic and zero-point Energies -1347.744928 Eh
Sum of electronic and thermal Energies -1347.734149 Eh
Sum of electronic and thermal Enthalpies -1347.733205 Eh
Sum of electronic and thermal Free Energies -1347.782233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9121 1.9258 2.6351 4.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3185 -62.3109 -61.9793 -1.7262 0.8737 -6.5518

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