GENERAL INFO

Title: 000053540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 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: -1405.81616098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7605 1.2589 -1.8920 2.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9946 -142.4922 -133.9592 34.1916 -2.8042 2.3133

JOB |

Energies

Energy Value Units
SCF Done: -1405.81615211 Eh
Zero-point correction 0.231675 Eh
Thermal correction to Energy 0.251022 Eh
Thermal correction to Enthalpy 0.251966 Eh
Thermal correction to Gibbs Free Energy 0.181608 Eh
Sum of electronic and zero-point Energies -1405.584477 Eh
Sum of electronic and thermal Energies -1405.565130 Eh
Sum of electronic and thermal Enthalpies -1405.564186 Eh
Sum of electronic and thermal Free Energies -1405.634545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7475 -1.3672 1.8280 2.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3951 -142.8563 -133.7029 -34.4672 1.2860 1.6159

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