GENERAL INFO

Title: 000065679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -1553.05316058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1764 -1.4337 -5.0792 5.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0130 -161.1238 -155.3430 -24.1927 -4.0676 -4.6842

JOB |

Energies

Energy Value Units
SCF Done: -1553.05319531 Eh
Zero-point correction 0.245816 Eh
Thermal correction to Energy 0.267400 Eh
Thermal correction to Enthalpy 0.268344 Eh
Thermal correction to Gibbs Free Energy 0.194070 Eh
Sum of electronic and zero-point Energies -1552.807379 Eh
Sum of electronic and thermal Energies -1552.785796 Eh
Sum of electronic and thermal Enthalpies -1552.784852 Eh
Sum of electronic and thermal Free Energies -1552.859125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3953 2.3276 -4.6761 5.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3155 -160.1692 -153.6637 -25.7192 0.0011 1.7102

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