GENERAL INFO

Title: 000001982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 1 O 3 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: -1177.46061504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1054 0.5892 5.4571 5.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9777 -69.0877 -83.2284 3.0705 4.9716 1.1197

JOB |

Energies

Energy Value Units
SCF Done: -1177.46068956 Eh
Zero-point correction 0.146981 Eh
Thermal correction to Energy 0.161307 Eh
Thermal correction to Enthalpy 0.162251 Eh
Thermal correction to Gibbs Free Energy 0.104338 Eh
Sum of electronic and zero-point Energies -1177.313708 Eh
Sum of electronic and thermal Energies -1177.299382 Eh
Sum of electronic and thermal Enthalpies -1177.298438 Eh
Sum of electronic and thermal Free Energies -1177.356351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2049 -2.6995 -4.7761 5.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8049 -68.8297 -83.7907 -5.6718 -4.8991 -4.0643

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