GENERAL INFO

Title: 000001883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1043.18580867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2820 3.3943 0.8757 3.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4160 -97.1764 -88.6081 -3.6644 3.0919 0.0479

JOB |

Energies

Energy Value Units
SCF Done: -1043.18570470 Eh
Zero-point correction 0.176755 Eh
Thermal correction to Energy 0.191101 Eh
Thermal correction to Enthalpy 0.192045 Eh
Thermal correction to Gibbs Free Energy 0.135366 Eh
Sum of electronic and zero-point Energies -1043.008949 Eh
Sum of electronic and thermal Energies -1042.994604 Eh
Sum of electronic and thermal Enthalpies -1042.993659 Eh
Sum of electronic and thermal Free Energies -1043.050338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7002 3.5621 0.8627 3.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2581 -96.2694 -88.3911 -8.0956 2.9820 -0.2171

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