GENERAL INFO

Title: 000051513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 5 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: -1478.14242728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7157 -0.8017 -3.7807 6.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2905 -132.6749 -140.6279 11.9947 7.8552 -15.5036

JOB |

Energies

Energy Value Units
SCF Done: -1478.14242718 Eh
Zero-point correction 0.256034 Eh
Thermal correction to Energy 0.278122 Eh
Thermal correction to Enthalpy 0.279066 Eh
Thermal correction to Gibbs Free Energy 0.203263 Eh
Sum of electronic and zero-point Energies -1477.886393 Eh
Sum of electronic and thermal Energies -1477.864306 Eh
Sum of electronic and thermal Enthalpies -1477.863361 Eh
Sum of electronic and thermal Free Energies -1477.939164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6082 -0.1413 4.0162 6.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8113 -127.2943 -144.2701 -8.7693 -9.0693 -12.6269

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