GENERAL INFO

Title: 000241357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O2S
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: -929.853771816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1246 -4.9944 -0.4169 6.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1996 -66.5626 -82.0630 -9.7830 -1.1210 -9.6661

JOB |

Energies

Energy Value Units
SCF Done: -929.853752192 Eh
Zero-point correction 0.164555 Eh
Thermal correction to Energy 0.177843 Eh
Thermal correction to Enthalpy 0.178787 Eh
Thermal correction to Gibbs Free Energy 0.123258 Eh
Sum of electronic and zero-point Energies -929.689197 Eh
Sum of electronic and thermal Energies -929.675909 Eh
Sum of electronic and thermal Enthalpies -929.674965 Eh
Sum of electronic and thermal Free Energies -929.730494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6731 5.1833 -1.3319 6.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3244 -66.1171 -84.9357 -10.4063 2.5380 3.9460

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