GENERAL INFO

Title: 000164006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1119.53581675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4412 -3.4538 -5.8484 6.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6679 -88.2110 -93.7802 8.2741 10.2920 1.2718

JOB |

Energies

Energy Value Units
SCF Done: -1119.53582319 Eh
Zero-point correction 0.200569 Eh
Thermal correction to Energy 0.218245 Eh
Thermal correction to Enthalpy 0.219189 Eh
Thermal correction to Gibbs Free Energy 0.152004 Eh
Sum of electronic and zero-point Energies -1119.335254 Eh
Sum of electronic and thermal Energies -1119.317579 Eh
Sum of electronic and thermal Enthalpies -1119.316634 Eh
Sum of electronic and thermal Free Energies -1119.383819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5239 1.4036 -6.6267 6.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4840 -92.2618 -90.8499 8.8179 -9.9418 -1.1362

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