GENERAL INFO

Title: 000273768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O3S
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: -1082.30886354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4101 4.4074 3.5428 5.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5138 -106.8183 -95.2217 1.6620 10.7154 -2.8565

JOB |

Energies

Energy Value Units
SCF Done: -1082.30881358 Eh
Zero-point correction 0.201958 Eh
Thermal correction to Energy 0.217798 Eh
Thermal correction to Enthalpy 0.218742 Eh
Thermal correction to Gibbs Free Energy 0.157700 Eh
Sum of electronic and zero-point Energies -1082.106855 Eh
Sum of electronic and thermal Energies -1082.091016 Eh
Sum of electronic and thermal Enthalpies -1082.090072 Eh
Sum of electronic and thermal Free Energies -1082.151113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3249 -3.9571 -4.0477 5.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6603 -105.4446 -97.5043 -0.5455 -9.1545 -4.0154

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