GENERAL INFO

Title: 000115773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 O 2 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: -931.178037333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3821 -1.4884 -0.8867 5.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8567 -74.7306 -81.5254 9.3091 -10.3699 -2.5094

JOB |

Energies

Energy Value Units
SCF Done: -931.178009052 Eh
Zero-point correction 0.186850 Eh
Thermal correction to Energy 0.201883 Eh
Thermal correction to Enthalpy 0.202827 Eh
Thermal correction to Gibbs Free Energy 0.140965 Eh
Sum of electronic and zero-point Energies -930.991159 Eh
Sum of electronic and thermal Energies -930.976127 Eh
Sum of electronic and thermal Enthalpies -930.975182 Eh
Sum of electronic and thermal Free Energies -931.037044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1210 1.3553 1.9780 5.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5749 -75.5847 -81.6490 -13.7412 4.0575 -0.7761

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