GENERAL INFO

Title: 000074766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1004.95296875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4367 -0.4778 3.2769 4.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5726 -82.5803 -92.2385 -12.0155 12.8343 -1.4886

JOB |

Energies

Energy Value Units
SCF Done: -1004.95294206 Eh
Zero-point correction 0.168672 Eh
Thermal correction to Energy 0.183222 Eh
Thermal correction to Enthalpy 0.184166 Eh
Thermal correction to Gibbs Free Energy 0.125581 Eh
Sum of electronic and zero-point Energies -1004.784270 Eh
Sum of electronic and thermal Energies -1004.769720 Eh
Sum of electronic and thermal Enthalpies -1004.768776 Eh
Sum of electronic and thermal Free Energies -1004.827361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2613 -1.8404 2.8990 4.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1840 -82.1310 -93.2353 -15.6480 3.5454 3.7778

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