GENERAL INFO

Title: 000099731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 3 S 2
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: -1444.61416895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8229 -1.8746 -1.0413 2.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4345 -106.3153 -112.2815 0.5367 -8.9080 -1.1931

JOB |

Energies

Energy Value Units
SCF Done: -1444.61409591 Eh
Zero-point correction 0.243186 Eh
Thermal correction to Energy 0.260300 Eh
Thermal correction to Enthalpy 0.261245 Eh
Thermal correction to Gibbs Free Energy 0.196943 Eh
Sum of electronic and zero-point Energies -1444.370910 Eh
Sum of electronic and thermal Energies -1444.353796 Eh
Sum of electronic and thermal Enthalpies -1444.352851 Eh
Sum of electronic and thermal Free Energies -1444.417153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8181 2.1482 0.0462 2.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8510 -107.6428 -108.4696 -2.4624 8.7959 2.4536

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