GENERAL INFO

Title: 000277897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2O2S
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: -933.387232471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2514 -0.5456 -3.3824 5.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9343 -83.0473 -87.8361 8.6415 -14.9479 -3.6353

JOB |

Energies

Energy Value Units
SCF Done: -933.387221134 Eh
Zero-point correction 0.226726 Eh
Thermal correction to Energy 0.243127 Eh
Thermal correction to Enthalpy 0.244071 Eh
Thermal correction to Gibbs Free Energy 0.182798 Eh
Sum of electronic and zero-point Energies -933.160495 Eh
Sum of electronic and thermal Energies -933.144094 Eh
Sum of electronic and thermal Enthalpies -933.143150 Eh
Sum of electronic and thermal Free Energies -933.204423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7545 0.0201 -2.6837 5.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1864 -78.0081 -85.4501 9.3458 8.8661 5.7551

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