GENERAL INFO

Title: 000048727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 3 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: -1122.96001460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0417 0.3507 -2.0761 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7689 -110.2476 -108.1418 -5.2836 8.1187 -0.9711

JOB |

Energies

Energy Value Units
SCF Done: -1122.95998522 Eh
Zero-point correction 0.255567 Eh
Thermal correction to Energy 0.273534 Eh
Thermal correction to Enthalpy 0.274478 Eh
Thermal correction to Gibbs Free Energy 0.208178 Eh
Sum of electronic and zero-point Energies -1122.704418 Eh
Sum of electronic and thermal Energies -1122.686451 Eh
Sum of electronic and thermal Enthalpies -1122.685507 Eh
Sum of electronic and thermal Free Energies -1122.751807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1260 0.2330 -2.0069 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2813 -111.5556 -108.4247 -4.3091 7.0197 -0.0878

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