GENERAL INFO

Title: 000141455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: N 4 S 4
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: -1810.41603811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 -0.8464 0.8034 1.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8146 -85.4702 -73.0192 0.0386 -0.0058 2.3725

JOB |

Energies

Energy Value Units
SCF Done: -1810.41603229 Eh
Zero-point correction 0.016036 Eh
Thermal correction to Energy 0.025573 Eh
Thermal correction to Enthalpy 0.026518 Eh
Thermal correction to Gibbs Free Energy -0.019638 Eh
Sum of electronic and zero-point Energies -1810.399996 Eh
Sum of electronic and thermal Energies -1810.390459 Eh
Sum of electronic and thermal Enthalpies -1810.389515 Eh
Sum of electronic and thermal Free Energies -1810.435670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.8735 0.7739 1.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8147 -85.6834 -72.9361 -0.0045 -0.0031 -2.0042

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