GENERAL INFO

Title: 000163048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1440.17058203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0988 0.4664 5.0058 5.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8189 -126.3708 -146.1428 8.5587 12.9022 -1.1338

JOB |

Energies

Energy Value Units
SCF Done: -1440.17050130 Eh
Zero-point correction 0.252396 Eh
Thermal correction to Energy 0.273482 Eh
Thermal correction to Enthalpy 0.274427 Eh
Thermal correction to Gibbs Free Energy 0.197694 Eh
Sum of electronic and zero-point Energies -1439.918105 Eh
Sum of electronic and thermal Energies -1439.897019 Eh
Sum of electronic and thermal Enthalpies -1439.896075 Eh
Sum of electronic and thermal Free Energies -1439.972807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2156 4.9742 0.5120 5.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2974 -143.6391 -126.7267 13.4610 -6.1202 -2.5328

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