GENERAL INFO

Title: 000232056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139471
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: -1082.31293570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5856 2.8401 3.4018 5.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6271 -89.7196 -97.2263 -11.0285 13.8559 3.3205

JOB |

Energies

Energy Value Units
SCF Done: -1082.31292140 Eh
Zero-point correction 0.202175 Eh
Thermal correction to Energy 0.218664 Eh
Thermal correction to Enthalpy 0.219608 Eh
Thermal correction to Gibbs Free Energy 0.157510 Eh
Sum of electronic and zero-point Energies -1082.110746 Eh
Sum of electronic and thermal Energies -1082.094257 Eh
Sum of electronic and thermal Enthalpies -1082.093313 Eh
Sum of electronic and thermal Free Energies -1082.155411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6344 -3.0933 3.1327 5.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7914 -89.9759 -97.8240 -10.7281 -13.9364 -2.6403

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