GENERAL INFO

Title: 000121401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1044.39332626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6471 1.9699 0.1590 2.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9813 -98.1923 -94.3164 2.2093 4.9208 -3.3454

JOB |

Energies

Energy Value Units
SCF Done: -1044.39327465 Eh
Zero-point correction 0.199467 Eh
Thermal correction to Energy 0.214140 Eh
Thermal correction to Enthalpy 0.215084 Eh
Thermal correction to Gibbs Free Energy 0.157939 Eh
Sum of electronic and zero-point Energies -1044.193808 Eh
Sum of electronic and thermal Energies -1044.179135 Eh
Sum of electronic and thermal Enthalpies -1044.178191 Eh
Sum of electronic and thermal Free Energies -1044.235336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4016 2.1557 -0.0697 2.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9278 -99.5002 -93.8872 0.4221 5.0051 3.8231

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