GENERAL INFO

Title: 000224659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3S
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: -1081.31221643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3984 -5.6930 0.7614 7.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7173 -89.5022 -95.1693 0.3284 -7.9292 -5.9812

JOB |

Energies

Energy Value Units
SCF Done: -1081.31220065 Eh
Zero-point correction 0.184431 Eh
Thermal correction to Energy 0.199082 Eh
Thermal correction to Enthalpy 0.200026 Eh
Thermal correction to Gibbs Free Energy 0.141464 Eh
Sum of electronic and zero-point Energies -1081.127770 Eh
Sum of electronic and thermal Energies -1081.113119 Eh
Sum of electronic and thermal Enthalpies -1081.112175 Eh
Sum of electronic and thermal Free Energies -1081.170736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0306 -6.0078 0.0346 7.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5813 -87.8922 -96.9691 -0.7386 -6.3667 5.2403

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