GENERAL INFO

Title: 000065944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2 O 4 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: -1157.64086431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4170 1.9050 -1.7503 6.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2170 -97.9399 -100.1453 16.1789 -9.8703 3.6136

JOB |

Energies

Energy Value Units
SCF Done: -1157.64082401 Eh
Zero-point correction 0.212444 Eh
Thermal correction to Energy 0.227936 Eh
Thermal correction to Enthalpy 0.228880 Eh
Thermal correction to Gibbs Free Energy 0.166717 Eh
Sum of electronic and zero-point Energies -1157.428380 Eh
Sum of electronic and thermal Energies -1157.412888 Eh
Sum of electronic and thermal Enthalpies -1157.411944 Eh
Sum of electronic and thermal Free Energies -1157.474107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4481 -1.7339 1.8294 6.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9187 -97.6859 -100.4399 -16.4131 11.1841 3.4559

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