GENERAL INFO

Title: 000280946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O3S
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: -1120.34703476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9891 -3.5985 2.8904 7.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4978 -99.2101 -106.7006 9.6018 17.6618 1.4264

JOB |

Energies

Energy Value Units
SCF Done: -1120.34704247 Eh
Zero-point correction 0.207446 Eh
Thermal correction to Energy 0.224635 Eh
Thermal correction to Enthalpy 0.225580 Eh
Thermal correction to Gibbs Free Energy 0.161083 Eh
Sum of electronic and zero-point Energies -1120.139597 Eh
Sum of electronic and thermal Energies -1120.122407 Eh
Sum of electronic and thermal Enthalpies -1120.121463 Eh
Sum of electronic and thermal Free Energies -1120.185959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0000 3.5448 2.9335 7.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2750 -99.3393 -107.4210 10.4086 -16.9446 -1.1615

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