GENERAL INFO

Title: 000156368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 3 O 3 P 1 S 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1914.30136657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5297 -3.5857 2.0300 6.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2023 -137.0088 -139.4565 -0.3850 6.1436 -0.0739

JOB |

Energies

Energy Value Units
SCF Done: -1914.30130754 Eh
Zero-point correction 0.215988 Eh
Thermal correction to Energy 0.236890 Eh
Thermal correction to Enthalpy 0.237834 Eh
Thermal correction to Gibbs Free Energy 0.162950 Eh
Sum of electronic and zero-point Energies -1914.085319 Eh
Sum of electronic and thermal Energies -1914.064417 Eh
Sum of electronic and thermal Enthalpies -1914.063473 Eh
Sum of electronic and thermal Free Energies -1914.138358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4657 3.9508 1.3920 6.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2600 -137.0504 -139.6667 2.2775 -4.4237 -0.5952

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