GENERAL INFO

Title: 000232057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135523
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: -1082.31663351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9108 -4.9908 -3.5942 7.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4225 -97.9026 -98.7939 10.7178 -13.9309 -2.7812

JOB |

Energies

Energy Value Units
SCF Done: -1082.31662336 Eh
Zero-point correction 0.202235 Eh
Thermal correction to Energy 0.218727 Eh
Thermal correction to Enthalpy 0.219671 Eh
Thermal correction to Gibbs Free Energy 0.157632 Eh
Sum of electronic and zero-point Energies -1082.114388 Eh
Sum of electronic and thermal Energies -1082.097897 Eh
Sum of electronic and thermal Enthalpies -1082.096952 Eh
Sum of electronic and thermal Free Energies -1082.158991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0193 5.2544 3.0592 7.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1817 -98.6808 -98.6838 -10.3752 14.2253 -2.0063

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