GENERAL INFO

Title: 000160999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 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: -946.524074173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3351 -1.5739 1.2815 3.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0320 -39.0109 -45.2815 -1.8339 -3.9840 4.0712

JOB |

Energies

Energy Value Units
SCF Done: -946.524082432 Eh
Zero-point correction 0.055878 Eh
Thermal correction to Energy 0.063208 Eh
Thermal correction to Enthalpy 0.064152 Eh
Thermal correction to Gibbs Free Energy 0.024711 Eh
Sum of electronic and zero-point Energies -946.468205 Eh
Sum of electronic and thermal Energies -946.460875 Eh
Sum of electronic and thermal Enthalpies -946.459931 Eh
Sum of electronic and thermal Free Energies -946.499371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5575 -1.1603 1.1135 3.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1107 -45.4752 -38.4064 -2.9975 -3.2015 2.9362

Report data Creative Commons License
This HTML file Creative Commons License