GENERAL INFO

Title: 000213467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10NO4PS
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: -1252.61011087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1664 0.3937 -0.6823 5.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0921 -74.3666 -83.7792 6.5073 6.0176 1.1698

JOB |

Energies

Energy Value Units
SCF Done: -1252.61011296 Eh
Zero-point correction 0.152675 Eh
Thermal correction to Energy 0.167657 Eh
Thermal correction to Enthalpy 0.168601 Eh
Thermal correction to Gibbs Free Energy 0.108536 Eh
Sum of electronic and zero-point Energies -1252.457438 Eh
Sum of electronic and thermal Energies -1252.442456 Eh
Sum of electronic and thermal Enthalpies -1252.441512 Eh
Sum of electronic and thermal Free Energies -1252.501577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2063 0.3134 -0.3215 5.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5395 -74.7659 -82.2610 6.4318 2.2937 -2.2446

Report data Creative Commons License
This HTML file Creative Commons License