GENERAL INFO

Title: 000074833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 3 S 1
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: -1082.30628249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0090 -1.2767 -6.1163 6.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9199 -90.7329 -98.8797 4.2259 0.0182 -4.3243

JOB |

Energies

Energy Value Units
SCF Done: -1082.30625410 Eh
Zero-point correction 0.202527 Eh
Thermal correction to Energy 0.218215 Eh
Thermal correction to Enthalpy 0.219159 Eh
Thermal correction to Gibbs Free Energy 0.157251 Eh
Sum of electronic and zero-point Energies -1082.103727 Eh
Sum of electronic and thermal Energies -1082.088039 Eh
Sum of electronic and thermal Enthalpies -1082.087095 Eh
Sum of electronic and thermal Free Energies -1082.149003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8885 0.6868 6.2673 6.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2739 -90.2859 -99.8043 -5.1675 -1.4539 -3.2584

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