GENERAL INFO

Title: 000175828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 2 O 4 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: -1614.64781782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2611 4.0296 0.7208 7.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1836 -140.9727 -127.1247 -14.9112 4.5911 -2.6951

JOB |

Energies

Energy Value Units
SCF Done: -1614.64767704 Eh
Zero-point correction 0.264254 Eh
Thermal correction to Energy 0.283125 Eh
Thermal correction to Enthalpy 0.284069 Eh
Thermal correction to Gibbs Free Energy 0.213651 Eh
Sum of electronic and zero-point Energies -1614.383423 Eh
Sum of electronic and thermal Energies -1614.364552 Eh
Sum of electronic and thermal Enthalpies -1614.363608 Eh
Sum of electronic and thermal Free Energies -1614.434026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4141 -3.6610 1.1938 7.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0860 -140.1998 -127.7688 -16.7493 -4.0083 3.0201

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