GENERAL INFO

Title: 000090058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1422.93410448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8746 2.6849 -3.1558 10.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7034 -113.1867 -129.0332 11.2831 -4.1977 24.3374

JOB |

Energies

Energy Value Units
SCF Done: -1422.93414570 Eh
Zero-point correction 0.234868 Eh
Thermal correction to Energy 0.255689 Eh
Thermal correction to Enthalpy 0.256633 Eh
Thermal correction to Gibbs Free Energy 0.182077 Eh
Sum of electronic and zero-point Energies -1422.699277 Eh
Sum of electronic and thermal Energies -1422.678457 Eh
Sum of electronic and thermal Enthalpies -1422.677513 Eh
Sum of electronic and thermal Free Energies -1422.752068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2140 -1.8296 -4.8819 11.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0648 -100.6518 -139.7024 9.8227 2.1224 -15.9667

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