GENERAL INFO

Title: 000201382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 2 O 1 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: -699.032676607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2592 0.6567 -0.6859 0.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8374 -49.7128 -45.9084 -8.1711 -8.3442 -1.1623

JOB |

Energies

Energy Value Units
SCF Done: -699.032653242 Eh
Zero-point correction 0.072627 Eh
Thermal correction to Energy 0.080471 Eh
Thermal correction to Enthalpy 0.081415 Eh
Thermal correction to Gibbs Free Energy 0.039001 Eh
Sum of electronic and zero-point Energies -698.960026 Eh
Sum of electronic and thermal Energies -698.952182 Eh
Sum of electronic and thermal Enthalpies -698.951238 Eh
Sum of electronic and thermal Free Energies -698.993652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1588 -0.0906 0.9671 0.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2398 -44.2423 -47.1072 7.5041 2.0157 -2.6309

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