GENERAL INFO

Title: 000200330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 3 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: -1211.61684678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0440 3.0772 2.2329 3.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3146 -82.7909 -89.7743 1.2221 -1.5941 3.7092

JOB |

Energies

Energy Value Units
SCF Done: -1211.61693993 Eh
Zero-point correction 0.152908 Eh
Thermal correction to Energy 0.167764 Eh
Thermal correction to Enthalpy 0.168708 Eh
Thermal correction to Gibbs Free Energy 0.107837 Eh
Sum of electronic and zero-point Energies -1211.464032 Eh
Sum of electronic and thermal Energies -1211.449176 Eh
Sum of electronic and thermal Enthalpies -1211.448232 Eh
Sum of electronic and thermal Free Energies -1211.509103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1527 -2.3500 -2.7564 3.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4658 -82.6648 -87.1745 5.8379 -1.7376 4.7291

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